#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/15/7201564.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7201564
loop_
_publ_author_name
'Xu, Xinjun'
'Yu, Gui'
'Chen, Shiyan'
'Di, Chong'an'
'Liu, Yunqi'
_publ_section_title
;
 Synthesis and characterization of a quinoxaline compound containing
 polyphenylphenyl and strong electron-accepting groups, and its
 multiple applications in electroluminescent devices
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              299
_journal_paper_doi               10.1039/b710139b
_journal_volume                  18
_journal_year                    2008
_chemical_formula_sum            'C82.75 H53.5 Cl1.5 N4 O2.5'
_chemical_formula_weight         1196.97
_chemical_name_common
;6,7-dicyano-2,3-di-(4-(2,3,4,5-
tetraphenylphenyl)phenyl)quinoxaline
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.88(3)
_cell_angle_beta                 102.01(3)
_cell_angle_gamma                96.01(3)
_cell_formula_units_Z            2
_cell_length_a                   13.220(3)
_cell_length_b                   13.543(3)
_cell_length_c                   19.421(4)
_cell_measurement_reflns_used    24080
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.06
_cell_volume                     3314.8(14)
_computing_cell_refinement       'Rapid Auto(Rigaku 2001)'
_computing_data_collection       'Rapid Auto(Rigaku 2001)'
_computing_data_reduction        'Rapid Auto(Rigaku 2001)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Rigaku raxis Rapid IP'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.1319
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24080
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1247
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.410
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         10854
_refine_ls_number_restraints     1442
_refine_ls_restrained_S_all      1.427
_refine_ls_R_factor_all          0.2187
_refine_ls_R_factor_gt           0.1102
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2960
_refine_ls_wR_factor_ref         0.3199
_reflns_number_gt                4292
_reflns_number_total             10854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710139b.txt
_cod_data_source_block           a
_cod_original_cell_volume        3314.7(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C82.75 H53.50 Cl1.50 N4 O2.50'
_cod_database_code               7201564
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3607(5) 0.6794(4) 0.0530(3) 0.0675(16) Uani 1 1 d U . .
N2 N 0.4782(4) 0.5776(4) 0.1463(3) 0.0648(16) Uani 1 1 d U . .
N3 N 0.3600(7) 0.1776(6) -0.0430(5) 0.127(3) Uani 1 1 d U . .
N4 N 0.2058(7) 0.3282(5) -0.1790(4) 0.111(3) Uani 1 1 d U . .
C1 C 0.4128(5) 0.7269(5) 0.1170(3) 0.0574(17) Uani 1 1 d U . .
C2 C 0.3941(5) 0.8328(5) 0.1358(3) 0.0575(17) Uani 1 1 d U . .
C3 C 0.3908(6) 0.8951(6) 0.0866(4) 0.068(2) Uani 1 1 d U . .
H3A H 0.4081 0.8715 0.0421 0.081 Uiso 1 1 calc R . .
C4 C 0.3631(6) 0.9910(6) 0.1001(4) 0.070(2) Uani 1 1 d U . .
H4A H 0.3627 1.0328 0.0655 0.084 Uiso 1 1 calc R . .
C5 C 0.3354(6) 1.0265(5) 0.1651(4) 0.0632(18) Uani 1 1 d U . .
C6 C 0.3424(5) 0.9635(5) 0.2166(3) 0.0554(17) Uani 1 1 d U . .
H6A H 0.3284 0.9871 0.2621 0.066 Uiso 1 1 calc R . .
C7 C 0.3689(5) 0.8704(5) 0.2012(3) 0.0540(17) Uani 1 1 d U . .
H7A H 0.3706 0.8285 0.2358 0.065 Uiso 1 1 calc R . .
C8 C 0.2955(6) 1.1262(5) 0.1752(3) 0.0589(17) Uani 1 1 d U . .
C9 C 0.2244(6) 1.1440(5) 0.1186(3) 0.0616(18) Uani 1 1 d U . .
H9A H 0.2060 1.0941 0.0755 0.074 Uiso 1 1 calc R . .
C10 C 0.1771(6) 1.2319(5) 0.1206(3) 0.0630(18) Uani 1 1 d U . .
C11 C 0.2078(6) 1.3076(5) 0.1824(4) 0.0681(19) Uani 1 1 d U . .
C12 C 0.2818(7) 1.2930(5) 0.2407(4) 0.074(2) Uani 1 1 d U . .
C13 C 0.3237(6) 1.2018(5) 0.2386(3) 0.0667(19) Uani 1 1 d U . .
C14 C 0.0938(6) 1.2382(5) 0.0574(3) 0.0629(18) Uani 1 1 d U . .
C15 C 0.0118(7) 1.1618(6) 0.0291(4) 0.081(2) Uani 1 1 d U . .
H15A H 0.0096 1.1022 0.0487 0.097 Uiso 1 1 calc R . .
C16 C -0.0690(7) 1.1699(7) -0.0283(5) 0.094(3) Uani 1 1 d U . .
H16A H -0.1258 1.1164 -0.0470 0.113 Uiso 1 1 calc R . .
C17 C -0.0658(7) 1.2544(7) -0.0571(5) 0.090(2) Uani 1 1 d U . .
H17A H -0.1210 1.2605 -0.0955 0.108 Uiso 1 1 calc R . .
C18 C 0.0169(7) 1.3310(7) -0.0309(4) 0.086(2) Uani 1 1 d U . .
H18A H 0.0186 1.3898 -0.0515 0.104 Uiso 1 1 calc R . .
C19 C 0.0961(6) 1.3238(6) 0.0237(4) 0.070(2) Uani 1 1 d U . .
H19A H 0.1540 1.3764 0.0399 0.084 Uiso 1 1 calc R . .
C20 C 0.1607(7) 1.4036(5) 0.1863(3) 0.071(2) Uani 1 1 d U . .
C21 C 0.0549(8) 1.4027(6) 0.1837(4) 0.083(2) Uani 1 1 d U . .
H21A H 0.0110 1.3408 0.1797 0.100 Uiso 1 1 calc R . .
C22 C 0.0146(8) 1.4913(7) 0.1868(4) 0.092(2) Uani 1 1 d U . .
H22A H -0.0581 1.4901 0.1843 0.111 Uiso 1 1 calc R . .
C23 C 0.0749(9) 1.5813(7) 0.1933(4) 0.096(3) Uani 1 1 d U . .
H23A H 0.0448 1.6422 0.1965 0.116 Uiso 1 1 calc R . .
C24 C 0.1804(8) 1.5843(6) 0.1954(4) 0.084(2) Uani 1 1 d U . .
H24A H 0.2234 1.6466 0.1992 0.101 Uiso 1 1 calc R . .
C25 C 0.2213(7) 1.4954(5) 0.1919(3) 0.077(2) Uani 1 1 d U . .
H25A H 0.2938 1.4969 0.1934 0.092 Uiso 1 1 calc R . .
C26 C 0.3151(9) 1.3773(5) 0.3077(4) 0.100(3) Uani 1 1 d U . .
C27 C 0.2442(11) 1.4095(6) 0.3477(4) 0.137(4) Uani 1 1 d U . .
H27A H 0.1740 1.3764 0.3323 0.164 Uiso 1 1 calc R . .
C28 C 0.2687(15) 1.4862(8) 0.4081(6) 0.165(5) Uani 1 1 d U . .
H28A H 0.2171 1.5108 0.4313 0.198 Uiso 1 1 calc R . .
C29 C 0.3668(18) 1.5219(12) 0.4308(8) 0.193(6) Uani 1 1 d U . .
H29A H 0.3863 1.5695 0.4750 0.231 Uiso 1 1 calc R . .
C30 C 0.4479(14) 1.4977(9) 0.3969(7) 0.166(5) Uani 1 1 d U . .
H30A H 0.5179 1.5299 0.4161 0.199 Uiso 1 1 calc R . .
C31 C 0.4188(10) 1.4199(6) 0.3302(5) 0.141(4) Uani 1 1 d U . .
H31A H 0.4690 1.4001 0.3041 0.169 Uiso 1 1 calc R . .
C32 C 0.4040(7) 1.1863(5) 0.3041(4) 0.0686(19) Uani 1 1 d U . .
C33 C 0.3833(7) 1.1959(4) 0.3719(4) 0.069(2) Uani 1 1 d U . .
H33A H 0.3157 1.2070 0.3783 0.083 Uiso 1 1 calc R . .
C34 C 0.4599(7) 1.1896(5) 0.4295(4) 0.076(2) Uani 1 1 d U . .
H34A H 0.4451 1.1984 0.4758 0.091 Uiso 1 1 calc R . .
C35 C 0.5581(8) 1.1707(6) 0.4224(5) 0.085(2) Uani 1 1 d U . .
H35A H 0.6106 1.1675 0.4633 0.102 Uiso 1 1 calc R . .
C36 C 0.5779(7) 1.1569(6) 0.3565(4) 0.090(3) Uani 1 1 d U . .
H36A H 0.6440 1.1398 0.3508 0.108 Uiso 1 1 calc R . .
C37 C 0.5042(7) 1.1670(6) 0.2965(4) 0.086(2) Uani 1 1 d U . .
H37A H 0.5213 1.1610 0.2509 0.103 Uiso 1 1 calc R . .
C38 C 0.4767(5) 0.6758(5) 0.1643(3) 0.0579(18) Uani 1 1 d U . .
C39 C 0.5460(5) 0.7251(5) 0.2355(4) 0.0586(18) Uani 1 1 d U . .
C40 C 0.6008(5) 0.8229(5) 0.2491(3) 0.0604(18) Uani 1 1 d U . .
H40A H 0.5933 0.8618 0.2125 0.072 Uiso 1 1 calc R . .
C41 C 0.6662(5) 0.8632(5) 0.3161(3) 0.0588(18) Uani 1 1 d U . .
H41A H 0.7023 0.9302 0.3245 0.071 Uiso 1 1 calc R . .
C42 C 0.6804(5) 0.8100(5) 0.3702(3) 0.0525(17) Uani 1 1 d U . .
C43 C 0.6252(5) 0.7108(5) 0.3565(4) 0.0631(19) Uani 1 1 d U . .
H43A H 0.6337 0.6725 0.3934 0.076 Uiso 1 1 calc R . .
C44 C 0.5596(5) 0.6686(5) 0.2908(3) 0.0587(18) Uani 1 1 d U . .
H44A H 0.5234 0.6017 0.2826 0.070 Uiso 1 1 calc R . .
C45 C 0.7464(5) 0.8557(5) 0.4420(3) 0.0527(17) Uani 1 1 d U . .
C46 C 0.7236(5) 0.9440(5) 0.4783(3) 0.0552(17) Uani 1 1 d U . .
H46A H 0.6682 0.9743 0.4546 0.066 Uiso 1 1 calc R . .
C47 C 0.7768(5) 0.9912(5) 0.5474(3) 0.0538(17) Uani 1 1 d U . .
C48 C 0.8618(5) 0.9498(5) 0.5807(3) 0.0524(16) Uani 1 1 d U . .
C49 C 0.8893(5) 0.8606(5) 0.5447(3) 0.0555(17) Uani 1 1 d U . .
C50 C 0.8302(5) 0.8118(5) 0.4761(3) 0.0561(17) Uani 1 1 d U . .
C51 C 0.7414(5) 1.0844(5) 0.5816(3) 0.0504(16) Uani 1 1 d U . .
C52 C 0.6388(5) 1.0803(5) 0.5874(3) 0.0510(16) Uani 1 1 d U . .
H52A H 0.5932 1.0177 0.5714 0.061 Uiso 1 1 calc R . .
C53 C 0.6010(6) 1.1662(5) 0.6161(3) 0.0547(17) Uani 1 1 d U . .
H53A H 0.5305 1.1623 0.6206 0.066 Uiso 1 1 calc R . .
C54 C 0.6667(6) 1.2569(5) 0.6381(3) 0.0624(19) Uani 1 1 d U . .
H54A H 0.6411 1.3165 0.6565 0.075 Uiso 1 1 calc R . .
C55 C 0.7694(6) 1.2613(5) 0.6335(4) 0.0635(19) Uani 1 1 d U . .
H55A H 0.8151 1.3237 0.6498 0.076 Uiso 1 1 calc R . .
C56 C 0.8057(5) 1.1768(5) 0.6055(3) 0.0591(18) Uani 1 1 d U . .
H56A H 0.8767 1.1812 0.6024 0.071 Uiso 1 1 calc R . .
C57 C 0.9208(5) 0.9983(5) 0.6550(3) 0.0537(17) Uani 1 1 d U . .
C58 C 0.8784(6) 0.9980(6) 0.7124(4) 0.073(2) Uani 1 1 d U . .
H58A H 0.8091 0.9643 0.7050 0.088 Uiso 1 1 calc R . .
C59 C 0.9315(6) 1.0448(6) 0.7823(4) 0.085(3) Uani 1 1 d U . .
H59A H 0.8990 1.0430 0.8215 0.102 Uiso 1 1 calc R . .
C60 C 1.0297(6) 1.0925(6) 0.7930(4) 0.083(3) Uani 1 1 d U . .
H60A H 1.0669 1.1250 0.8402 0.100 Uiso 1 1 calc R . .
C61 C 1.0761(6) 1.0948(5) 0.7374(4) 0.069(2) Uani 1 1 d U . .
H61A H 1.1451 1.1296 0.7459 0.083 Uiso 1 1 calc R . .
C62 C 1.0248(6) 1.0475(5) 0.6685(4) 0.064(2) Uani 1 1 d U . .
H62A H 1.0591 1.0480 0.6302 0.076 Uiso 1 1 calc R . .
C63 C 0.9808(5) 0.8192(5) 0.5794(4) 0.0562(17) Uani 1 1 d U . .
C64 C 0.9846(6) 0.7823(5) 0.6432(4) 0.0636(18) Uani 1 1 d U . .
H64A H 0.9273 0.7846 0.6656 0.076 Uiso 1 1 calc R . .
C65 C 1.0734(7) 0.7419(6) 0.6738(4) 0.078(2) Uani 1 1 d U . .
H65A H 1.0768 0.7185 0.7175 0.093 Uiso 1 1 calc R . .
C66 C 1.1544(7) 0.7366(6) 0.6404(5) 0.086(2) Uani 1 1 d U . .
H66A H 1.2134 0.7082 0.6610 0.103 Uiso 1 1 calc R . .
C67 C 1.1529(6) 0.7718(6) 0.5772(5) 0.082(2) Uani 1 1 d U . .
H67A H 1.2099 0.7671 0.5545 0.098 Uiso 1 1 calc R . .
C68 C 1.0676(5) 0.8134(5) 0.5479(4) 0.0656(19) Uani 1 1 d U . .
H68A H 1.0670 0.8390 0.5052 0.079 Uiso 1 1 calc R . .
C69 C 0.8589(5) 0.7147(5) 0.4415(4) 0.0591(18) Uani 1 1 d U . .
C70 C 0.8566(6) 0.6296(5) 0.4729(4) 0.072(2) Uani 1 1 d U . .
H70A H 0.8310 0.6312 0.5152 0.086 Uiso 1 1 calc R . .
C71 C 0.8906(7) 0.5442(6) 0.4437(4) 0.085(2) Uani 1 1 d U . .
H71A H 0.8900 0.4867 0.4657 0.101 Uiso 1 1 calc R . .
C72 C 0.9265(7) 0.5424(6) 0.3806(5) 0.092(3) Uani 1 1 d U . .
H72A H 0.9495 0.4826 0.3598 0.111 Uiso 1 1 calc R . .
C73 C 0.9294(6) 0.6237(6) 0.3482(4) 0.080(2) Uani 1 1 d U . .
H73A H 0.9551 0.6211 0.3059 0.096 Uiso 1 1 calc R . .
C74 C 0.8944(5) 0.7100(5) 0.3778(4) 0.0651(19) Uani 1 1 d U . .
H74A H 0.8944 0.7666 0.3549 0.078 Uiso 1 1 calc R . .
C75 C 0.4211(6) 0.5274(5) 0.0814(4) 0.0631(18) Uani 1 1 d U . .
C76 C 0.4185(6) 0.4211(6) 0.0618(4) 0.073(2) Uani 1 1 d U . .
H76A H 0.4539 0.3845 0.0945 0.087 Uiso 1 1 calc R . .
C77 C 0.3628(6) 0.3719(6) -0.0066(4) 0.074(2) Uani 1 1 d U . .
C78 C 0.3071(6) 0.4214(6) -0.0549(4) 0.073(2) Uani 1 1 d U . .
C79 C 0.3075(6) 0.5242(6) -0.0348(4) 0.073(2) Uani 1 1 d U . .
H79A H 0.2690 0.5591 -0.0673 0.087 Uiso 1 1 calc R . .
C80 C 0.3645(6) 0.5784(6) 0.0335(4) 0.0646(19) Uani 1 1 d U . .
C81 C 0.3608(7) 0.2631(7) -0.0261(4) 0.092(3) Uani 1 1 d U . .
C82 C 0.2520(7) 0.3678(6) -0.1230(4) 0.090(3) Uani 1 1 d U . .
C83 C 0.7657(11) 1.0462(12) 0.1614(11) 0.190(7) Uani 0.748(6) 1 d PDU . .
H83A H 0.7595 0.9744 0.1376 0.229 Uiso 0.748(6) 1 calc PR . .
H83B H 0.8194 1.0575 0.2070 0.229 Uiso 0.748(6) 1 calc PR . .
Cl1 Cl 0.6559(7) 1.0668(4) 0.1793(5) 0.290(5) Uani 0.748(6) 1 d PDU . .
Cl2 Cl 0.8070(5) 1.1230(5) 0.1065(3) 0.215(3) Uani 0.748(6) 1 d PDU . .
O1W O 0.2858(7) 0.6277(6) -0.1956(3) 0.076(2) Uani 0.691(9) 1 d PU A 1
O1W' O 0.3168(15) 0.5687(15) -0.2178(8) 0.076(2) Uani 0.309(9) 1 d PU A 2
O2W O 0.6566(4) 1.4360(4) 0.3298(4) 0.062(3) Uani 0.713(14) 1 d PU . .
O3W O 0.5590(9) 1.2350(8) 0.1209(5) 0.160(6) Uani 0.741(18) 1 d PU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C80 118.3(6) . . ?
C38 N2 C75 118.5(6) . . ?
N1 C1 C38 121.0(6) . . ?
N1 C1 C2 114.0(6) . . ?
C38 C1 C2 124.9(6) . . ?
C3 C2 C7 117.5(7) . . ?
C3 C2 C1 120.6(6) . . ?
C7 C2 C1 121.6(6) . . ?
C2 C3 C4 121.8(7) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 118.0(7) . . ?
C4 C5 C8 118.8(7) . . ?
C6 C5 C8 123.2(6) . . ?
C7 C6 C5 120.2(6) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C6 C7 C2 122.5(7) . . ?
C6 C7 H7A 118.7 . . ?
C2 C7 H7A 118.7 . . ?
C9 C8 C13 117.8(7) . . ?
C9 C8 C5 116.6(6) . . ?
C13 C8 C5 125.6(7) . . ?
C8 C9 C10 123.4(6) . . ?
C8 C9 H9A 118.3 . . ?
C10 C9 H9A 118.3 . . ?
C11 C10 C9 118.5(7) . . ?
C11 C10 C14 123.3(7) . . ?
C9 C10 C14 118.1(6) . . ?
C12 C11 C10 119.6(7) . . ?
C12 C11 C20 120.2(6) . . ?
C10 C11 C20 120.2(7) . . ?
C11 C12 C13 120.7(6) . . ?
C11 C12 C26 118.8(7) . . ?
C13 C12 C26 120.6(7) . . ?
C12 C13 C8 119.9(7) . . ?
C12 C13 C32 119.9(6) . . ?
C8 C13 C32 120.1(7) . . ?
C15 C14 C19 117.1(7) . . ?
C15 C14 C10 121.3(7) . . ?
C19 C14 C10 121.6(7) . . ?
C14 C15 C16 121.2(8) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C17 C16 C15 119.7(9) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 120.2(9) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C19 C18 C17 120.7(9) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C18 C19 C14 120.9(8) . . ?
C18 C19 H19A 119.6 . . ?
C14 C19 H19A 119.6 . . ?
C25 C20 C21 118.2(8) . . ?
C25 C20 C11 120.9(8) . . ?
C21 C20 C11 120.9(7) . . ?
C22 C21 C20 119.4(9) . . ?
C22 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
C23 C22 C21 122.0(10) . . ?
C23 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
C22 C23 C24 119.8(9) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C25 C24 C23 118.5(9) . . ?
C25 C24 H24A 120.7 . . ?
C23 C24 H24A 120.7 . . ?
C24 C25 C20 122.1(9) . . ?
C24 C25 H25A 119.0 . . ?
C20 C25 H25A 119.0 . . ?
C31 C26 C27 119.4(9) . . ?
C31 C26 C12 118.8(10) . . ?
C27 C26 C12 121.7(10) . . ?
C28 C27 C26 124.7(13) . . ?
C28 C27 H27A 117.7 . . ?
C26 C27 H27A 117.7 . . ?
C29 C28 C27 115.2(17) . . ?
C29 C28 H28A 122.4 . . ?
C27 C28 H28A 122.4 . . ?
C28 C29 C30 126.8(17) . . ?
C28 C29 H29A 116.6 . . ?
C30 C29 H29A 116.6 . . ?
C29 C30 C31 116.8(15) . . ?
C29 C30 H30A 121.6 . . ?
C31 C30 H30A 121.6 . . ?
C26 C31 C30 116.8(13) . . ?
C26 C31 H31A 121.6 . . ?
C30 C31 H31A 121.6 . . ?
C33 C32 C37 118.3(7) . . ?
C33 C32 C13 122.2(8) . . ?
C37 C32 C13 119.4(7) . . ?
C34 C33 C32 120.1(8) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 121.9(8) . . ?
C33 C34 H34A 119.0 . . ?
C35 C34 H34A 119.0 . . ?
C36 C35 C34 118.6(9) . . ?
C36 C35 H35A 120.7 . . ?
C34 C35 H35A 120.7 . . ?
C35 C36 C37 121.7(9) . . ?
C35 C36 H36A 119.1 . . ?
C37 C36 H36A 119.1 . . ?
C36 C37 C32 119.2(8) . . ?
C36 C37 H37A 120.4 . . ?
C32 C37 H37A 120.4 . . ?
N2 C38 C1 120.6(6) . . ?
N2 C38 C39 114.3(6) . . ?
C1 C38 C39 125.1(6) . . ?
C40 C39 C44 118.7(6) . . ?
C40 C39 C38 123.0(7) . . ?
C44 C39 C38 118.3(6) . . ?
C41 C40 C39 120.0(7) . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C42 C41 C40 122.3(6) . . ?
C42 C41 H41A 118.9 . . ?
C40 C41 H41A 118.9 . . ?
C41 C42 C43 117.8(6) . . ?
C41 C42 C45 121.5(6) . . ?
C43 C42 C45 120.6(6) . . ?
C44 C43 C42 121.4(7) . . ?
C44 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
C43 C44 C39 119.8(7) . . ?
C43 C44 H44A 120.1 . . ?
C39 C44 H44A 120.1 . . ?
C46 C45 C50 118.4(6) . . ?
C46 C45 C42 118.5(6) . . ?
C50 C45 C42 123.1(5) . . ?
C45 C46 C47 123.6(6) . . ?
C45 C46 H46A 118.2 . . ?
C47 C46 H46A 118.2 . . ?
C46 C47 C48 118.2(6) . . ?
C46 C47 C51 118.2(6) . . ?
C48 C47 C51 123.6(5) . . ?
C47 C48 C49 119.9(6) . . ?
C47 C48 C57 119.7(5) . . ?
C49 C48 C57 120.4(6) . . ?
C50 C49 C48 120.4(6) . . ?
C50 C49 C63 120.3(6) . . ?
C48 C49 C63 119.4(5) . . ?
C49 C50 C45 119.4(6) . . ?
C49 C50 C69 118.6(6) . . ?
C45 C50 C69 122.0(5) . . ?
C52 C51 C56 117.9(6) . . ?
C52 C51 C47 119.0(6) . . ?
C56 C51 C47 123.0(6) . . ?
C51 C52 C53 121.1(6) . . ?
C51 C52 H52A 119.4 . . ?
C53 C52 H52A 119.4 . . ?
C54 C53 C52 119.3(7) . . ?
C54 C53 H53A 120.4 . . ?
C52 C53 H53A 120.4 . . ?
C53 C54 C55 120.0(6) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C56 C55 C54 120.3(7) . . ?
C56 C55 H55A 119.9 . . ?
C54 C55 H55A 119.9 . . ?
C55 C56 C51 121.4(7) . . ?
C55 C56 H56A 119.3 . . ?
C51 C56 H56A 119.3 . . ?
C58 C57 C62 116.7(6) . . ?
C58 C57 C48 122.2(6) . . ?
C62 C57 C48 121.1(6) . . ?
C57 C58 C59 123.1(7) . . ?
C57 C58 H58A 118.4 . . ?
C59 C58 H58A 118.4 . . ?
C60 C59 C58 118.5(7) . . ?
C60 C59 H59A 120.7 . . ?
C58 C59 H59A 120.7 . . ?
C59 C60 C61 120.8(7) . . ?
C59 C60 H60A 119.6 . . ?
C61 C60 H60A 119.6 . . ?
C60 C61 C62 121.0(7) . . ?
C60 C61 H61A 119.5 . . ?
C62 C61 H61A 119.5 . . ?
C61 C62 C57 119.8(7) . . ?
C61 C62 H62A 120.1 . . ?
C57 C62 H62A 120.1 . . ?
C64 C63 C68 117.8(7) . . ?
C64 C63 C49 122.2(6) . . ?
C68 C63 C49 120.0(7) . . ?
C63 C64 C65 120.1(7) . . ?
C63 C64 H64A 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C66 C65 C64 119.6(8) . . ?
C66 C65 H65A 120.2 . . ?
C64 C65 H65A 120.2 . . ?
C65 C66 C67 121.8(8) . . ?
C65 C66 H66A 119.1 . . ?
C67 C66 H66A 119.1 . . ?
C68 C67 C66 118.9(8) . . ?
C68 C67 H67A 120.6 . . ?
C66 C67 H67A 120.6 . . ?
C67 C68 C63 121.8(8) . . ?
C67 C68 H68A 119.1 . . ?
C63 C68 H68A 119.1 . . ?
C70 C69 C74 118.8(6) . . ?
C70 C69 C50 121.6(7) . . ?
C74 C69 C50 119.6(7) . . ?
C71 C70 C69 120.9(8) . . ?
C71 C70 H70A 119.6 . . ?
C69 C70 H70A 119.6 . . ?
C70 C71 C72 118.9(8) . . ?
C70 C71 H71A 120.6 . . ?
C72 C71 H71A 120.6 . . ?
C73 C72 C71 122.0(8) . . ?
C73 C72 H72A 119.0 . . ?
C71 C72 H72A 119.0 . . ?
C72 C73 C74 119.0(8) . . ?
C72 C73 H73A 120.5 . . ?
C74 C73 H73A 120.5 . . ?
C73 C74 C69 120.5(8) . . ?
C73 C74 H74A 119.8 . . ?
C69 C74 H74A 119.8 . . ?
N2 C75 C80 120.9(6) . . ?
N2 C75 C76 119.6(7) . . ?
C80 C75 C76 119.5(6) . . ?
C77 C76 C75 118.4(8) . . ?
C77 C76 H76A 120.8 . . ?
C75 C76 H76A 120.8 . . ?
C78 C77 C76 122.8(7) . . ?
C78 C77 C81 119.4(7) . . ?
C76 C77 C81 117.8(8) . . ?
C79 C78 C77 118.6(7) . . ?
C79 C78 C82 121.1(9) . . ?
C77 C78 C82 120.2(8) . . ?
C78 C79 C80 121.0(8) . . ?
C78 C79 H79A 119.5 . . ?
C80 C79 H79A 119.5 . . ?
N1 C80 C75 120.5(6) . . ?
N1 C80 C79 119.8(7) . . ?
C75 C80 C79 119.7(7) . . ?
N3 C81 C77 178.3(10) . . ?
N4 C82 C78 176.9(11) . . ?
Cl1 C83 Cl2 113.4(9) . . ?
Cl1 C83 H83A 108.9 . . ?
Cl2 C83 H83A 108.9 . . ?
Cl1 C83 H83B 108.9 . . ?
Cl2 C83 H83B 108.9 . . ?
H83A C83 H83B 107.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.309(7) . ?
N1 C80 1.364(9) . ?
N2 C38 1.318(8) . ?
N2 C75 1.350(8) . ?
N3 C81 1.146(10) . ?
N4 C82 1.139(9) . ?
C1 C38 1.433(9) . ?
C1 C2 1.477(10) . ?
C2 C3 1.378(9) . ?
C2 C7 1.403(9) . ?
C3 C4 1.383(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.407(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.417(9) . ?
C5 C8 1.497(10) . ?
C6 C7 1.345(8) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.363(9) . ?
C8 C13 1.414(8) . ?
C9 C10 1.401(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.394(9) . ?
C10 C14 1.490(10) . ?
C11 C12 1.391(10) . ?
C11 C20 1.496(10) . ?
C12 C13 1.404(10) . ?
C12 C26 1.529(10) . ?
C13 C32 1.537(10) . ?
C14 C15 1.367(10) . ?
C14 C19 1.426(10) . ?
C15 C16 1.403(11) . ?
C15 H15A 0.9500 . ?
C16 C17 1.358(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.371(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.351(10) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C25 1.382(10) . ?
C20 C21 1.388(11) . ?
C21 C22 1.360(11) . ?
C21 H21A 0.9500 . ?
C22 C23 1.357(12) . ?
C22 H22A 0.9500 . ?
C23 C24 1.382(12) . ?
C23 H23A 0.9500 . ?
C24 C25 1.367(11) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C31 1.378(14) . ?
C26 C27 1.395(15) . ?
C27 C28 1.384(12) . ?
C27 H27A 0.9500 . ?
C28 C29 1.29(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.41(2) . ?
C29 H29A 0.9500 . ?
C30 C31 1.475(14) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.388(9) . ?
C32 C37 1.410(11) . ?
C33 C34 1.365(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(11) . ?
C34 H34A 0.9500 . ?
C35 C36 1.346(11) . ?
C35 H35A 0.9500 . ?
C36 C37 1.391(11) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C39 1.491(9) . ?
C39 C40 1.396(9) . ?
C39 C44 1.415(9) . ?
C40 C41 1.388(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.367(9) . ?
C41 H41A 0.9500 . ?
C42 C43 1.414(9) . ?
C42 C45 1.474(8) . ?
C43 C44 1.376(8) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.375(8) . ?
C45 C50 1.409(9) . ?
C46 C47 1.388(8) . ?
C46 H46A 0.9500 . ?
C47 C48 1.396(9) . ?
C47 C51 1.489(9) . ?
C48 C49 1.410(8) . ?
C48 C57 1.490(8) . ?
C49 C50 1.406(8) . ?
C49 C63 1.470(9) . ?
C50 C69 1.494(9) . ?
C51 C52 1.381(9) . ?
C51 C56 1.384(8) . ?
C52 C53 1.389(8) . ?
C52 H52A 0.9500 . ?
C53 C54 1.373(9) . ?
C53 H53A 0.9500 . ?
C54 C55 1.375(10) . ?
C54 H54A 0.9500 . ?
C55 C56 1.358(9) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.349(9) . ?
C57 C62 1.415(9) . ?
C58 C59 1.397(9) . ?
C58 H58A 0.9500 . ?
C59 C60 1.347(10) . ?
C59 H59A 0.9500 . ?
C60 C61 1.352(10) . ?
C60 H60A 0.9500 . ?
C61 C62 1.377(9) . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 C64 1.406(9) . ?
C63 C68 1.412(9) . ?
C64 C65 1.410(10) . ?
C64 H64A 0.9500 . ?
C65 C66 1.366(11) . ?
C65 H65A 0.9500 . ?
C66 C67 1.388(11) . ?
C66 H66A 0.9500 . ?
C67 C68 1.375(10) . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
C69 C70 1.393(10) . ?
C69 C74 1.406(9) . ?
C70 C71 1.361(10) . ?
C70 H70A 0.9500 . ?
C71 C72 1.400(11) . ?
C71 H71A 0.9500 . ?
C72 C73 1.359(11) . ?
C72 H72A 0.9500 . ?
C73 C74 1.379(9) . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9500 . ?
C75 C80 1.393(10) . ?
C75 C76 1.419(9) . ?
C76 C77 1.392(9) . ?
C76 H76A 0.9500 . ?
C77 C78 1.379(11) . ?
C77 C81 1.453(11) . ?
C78 C79 1.378(10) . ?
C78 C82 1.402(10) . ?
C79 C80 1.414(9) . ?
C79 H79A 0.9500 . ?
C83 Cl1 1.601(14) . ?
C83 Cl2 1.739(13) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C80 N1 C1 C38 3.3(10) . . . . ?
C80 N1 C1 C2 -173.4(6) . . . . ?
N1 C1 C2 C3 -43.2(9) . . . . ?
C38 C1 C2 C3 140.3(7) . . . . ?
N1 C1 C2 C7 130.5(7) . . . . ?
C38 C1 C2 C7 -46.0(10) . . . . ?
C7 C2 C3 C4 -0.5(10) . . . . ?
C1 C2 C3 C4 173.4(7) . . . . ?
C2 C3 C4 C5 -1.1(11) . . . . ?
C3 C4 C5 C6 3.3(10) . . . . ?
C3 C4 C5 C8 -174.0(7) . . . . ?
C4 C5 C6 C7 -3.9(10) . . . . ?
C8 C5 C6 C7 173.3(6) . . . . ?
C5 C6 C7 C2 2.3(10) . . . . ?
C3 C2 C7 C6 -0.1(10) . . . . ?
C1 C2 C7 C6 -173.9(6) . . . . ?
C4 C5 C8 C9 43.8(9) . . . . ?
C6 C5 C8 C9 -133.3(7) . . . . ?
C4 C5 C8 C13 -137.5(7) . . . . ?
C6 C5 C8 C13 45.4(11) . . . . ?
C13 C8 C9 C10 -1.2(11) . . . . ?
C5 C8 C9 C10 177.6(7) . . . . ?
C8 C9 C10 C11 3.3(11) . . . . ?
C8 C9 C10 C14 -174.7(7) . . . . ?
C9 C10 C11 C12 -1.8(11) . . . . ?
C14 C10 C11 C12 176.1(7) . . . . ?
C9 C10 C11 C20 178.8(7) . . . . ?
C14 C10 C11 C20 -3.3(11) . . . . ?
C10 C11 C12 C13 -1.7(12) . . . . ?
C20 C11 C12 C13 177.8(7) . . . . ?
C10 C11 C12 C26 179.4(8) . . . . ?
C20 C11 C12 C26 -1.1(12) . . . . ?
C11 C12 C13 C8 3.8(11) . . . . ?
C26 C12 C13 C8 -177.3(8) . . . . ?
C11 C12 C13 C32 -178.9(7) . . . . ?
C26 C12 C13 C32 0.0(12) . . . . ?
C9 C8 C13 C12 -2.3(11) . . . . ?
C5 C8 C13 C12 179.0(7) . . . . ?
C9 C8 C13 C32 -179.7(7) . . . . ?
C5 C8 C13 C32 1.6(11) . . . . ?
C11 C10 C14 C15 -127.6(8) . . . . ?
C9 C10 C14 C15 50.3(10) . . . . ?
C11 C10 C14 C19 52.6(10) . . . . ?
C9 C10 C14 C19 -129.5(7) . . . . ?
C19 C14 C15 C16 -3.1(11) . . . . ?
C10 C14 C15 C16 177.1(7) . . . . ?
C14 C15 C16 C17 0.7(13) . . . . ?
C15 C16 C17 C18 1.0(14) . . . . ?
C16 C17 C18 C19 -0.1(13) . . . . ?
C17 C18 C19 C14 -2.5(12) . . . . ?
C15 C14 C19 C18 4.0(11) . . . . ?
C10 C14 C19 C18 -176.2(7) . . . . ?
C12 C11 C20 C25 65.2(9) . . . . ?
C10 C11 C20 C25 -115.3(8) . . . . ?
C12 C11 C20 C21 -115.3(8) . . . . ?
C10 C11 C20 C21 64.1(10) . . . . ?
C25 C20 C21 C22 0.0(10) . . . . ?
C11 C20 C21 C22 -179.5(7) . . . . ?
C20 C21 C22 C23 -0.9(12) . . . . ?
C21 C22 C23 C24 1.4(13) . . . . ?
C22 C23 C24 C25 -1.0(12) . . . . ?
C23 C24 C25 C20 0.1(11) . . . . ?
C21 C20 C25 C24 0.4(10) . . . . ?
C11 C20 C25 C24 179.9(7) . . . . ?
C11 C12 C26 C31 -120.1(9) . . . . ?
C13 C12 C26 C31 61.1(10) . . . . ?
C11 C12 C26 C27 62.2(10) . . . . ?
C13 C12 C26 C27 -116.7(9) . . . . ?
C31 C26 C27 C28 3.3(14) . . . . ?
C12 C26 C27 C28 -179.0(8) . . . . ?
C26 C27 C28 C29 -6.5(18) . . . . ?
C27 C28 C29 C30 6(3) . . . . ?
C28 C29 C30 C31 -3(3) . . . . ?
C27 C26 C31 C30 0.4(11) . . . . ?
C12 C26 C31 C30 -177.3(7) . . . . ?
C29 C30 C31 C26 -0.7(16) . . . . ?
C12 C13 C32 C33 55.8(9) . . . . ?
C8 C13 C32 C33 -126.9(7) . . . . ?
C12 C13 C32 C37 -120.6(8) . . . . ?
C8 C13 C32 C37 56.7(9) . . . . ?
C37 C32 C33 C34 1.8(9) . . . . ?
C13 C32 C33 C34 -174.6(6) . . . . ?
C32 C33 C34 C35 -1.9(11) . . . . ?
C33 C34 C35 C36 -0.9(12) . . . . ?
C34 C35 C36 C37 3.8(12) . . . . ?
C35 C36 C37 C32 -3.8(12) . . . . ?
C33 C32 C37 C36 1.0(10) . . . . ?
C13 C32 C37 C36 177.5(6) . . . . ?
C75 N2 C38 C1 2.2(10) . . . . ?
C75 N2 C38 C39 -177.4(6) . . . . ?
N1 C1 C38 N2 -5.1(11) . . . . ?
C2 C1 C38 N2 171.1(7) . . . . ?
N1 C1 C38 C39 174.5(6) . . . . ?
C2 C1 C38 C39 -9.3(11) . . . . ?
N2 C38 C39 C40 143.9(7) . . . . ?
C1 C38 C39 C40 -35.7(10) . . . . ?
N2 C38 C39 C44 -33.7(9) . . . . ?
C1 C38 C39 C44 146.7(7) . . . . ?
C44 C39 C40 C41 -0.7(10) . . . . ?
C38 C39 C40 C41 -178.3(6) . . . . ?
C39 C40 C41 C42 0.7(10) . . . . ?
C40 C41 C42 C43 -0.4(10) . . . . ?
C40 C41 C42 C45 -177.2(6) . . . . ?
C41 C42 C43 C44 0.3(10) . . . . ?
C45 C42 C43 C44 177.0(6) . . . . ?
C42 C43 C44 C39 -0.3(10) . . . . ?
C40 C39 C44 C43 0.5(10) . . . . ?
C38 C39 C44 C43 178.2(6) . . . . ?
C41 C42 C45 C46 56.2(9) . . . . ?
C43 C42 C45 C46 -120.5(7) . . . . ?
C41 C42 C45 C50 -125.5(8) . . . . ?
C43 C42 C45 C50 57.8(9) . . . . ?
C50 C45 C46 C47 -1.7(11) . . . . ?
C42 C45 C46 C47 176.7(7) . . . . ?
C45 C46 C47 C48 3.5(11) . . . . ?
C45 C46 C47 C51 -177.6(6) . . . . ?
C46 C47 C48 C49 -1.9(10) . . . . ?
C51 C47 C48 C49 179.3(6) . . . . ?
C46 C47 C48 C57 -179.9(6) . . . . ?
C51 C47 C48 C57 1.3(10) . . . . ?
C47 C48 C49 C50 -1.4(10) . . . . ?
C57 C48 C49 C50 176.6(6) . . . . ?
C47 C48 C49 C63 178.3(7) . . . . ?
C57 C48 C49 C63 -3.7(10) . . . . ?
C48 C49 C50 C45 3.2(10) . . . . ?
C63 C49 C50 C45 -176.4(6) . . . . ?
C48 C49 C50 C69 -177.0(6) . . . . ?
C63 C49 C50 C69 3.4(10) . . . . ?
C46 C45 C50 C49 -1.7(10) . . . . ?
C42 C45 C50 C49 179.9(6) . . . . ?
C46 C45 C50 C69 178.4(7) . . . . ?
C42 C45 C50 C69 0.1(11) . . . . ?
C46 C47 C51 C52 56.2(9) . . . . ?
C48 C47 C51 C52 -125.0(7) . . . . ?
C46 C47 C51 C56 -121.1(7) . . . . ?
C48 C47 C51 C56 57.7(10) . . . . ?
C56 C51 C52 C53 0.1(9) . . . . ?
C47 C51 C52 C53 -177.3(6) . . . . ?
C51 C52 C53 C54 1.0(10) . . . . ?
C52 C53 C54 C55 -1.9(10) . . . . ?
C53 C54 C55 C56 1.6(11) . . . . ?
C54 C55 C56 C51 -0.5(11) . . . . ?
C52 C51 C56 C55 -0.4(10) . . . . ?
C47 C51 C56 C55 176.9(6) . . . . ?
C47 C48 C57 C58 68.1(9) . . . . ?
C49 C48 C57 C58 -109.8(8) . . . . ?
C47 C48 C57 C62 -111.7(7) . . . . ?
C49 C48 C57 C62 70.4(9) . . . . ?
C62 C57 C58 C59 1.2(11) . . . . ?
C48 C57 C58 C59 -178.6(7) . . . . ?
C57 C58 C59 C60 0.0(13) . . . . ?
C58 C59 C60 C61 -0.2(13) . . . . ?
C59 C60 C61 C62 -0.8(13) . . . . ?
C60 C61 C62 C57 2.0(11) . . . . ?
C58 C57 C62 C61 -2.1(10) . . . . ?
C48 C57 C62 C61 177.7(6) . . . . ?
C50 C49 C63 C64 -115.6(7) . . . . ?
C48 C49 C63 C64 64.7(9) . . . . ?
C50 C49 C63 C68 62.9(9) . . . . ?
C48 C49 C63 C68 -116.8(7) . . . . ?
C68 C63 C64 C65 0.5(9) . . . . ?
C49 C63 C64 C65 179.0(6) . . . . ?
C63 C64 C65 C66 -1.5(10) . . . . ?
C64 C65 C66 C67 1.1(12) . . . . ?
C65 C66 C67 C68 0.4(12) . . . . ?
C66 C67 C68 C63 -1.5(11) . . . . ?
C64 C63 C68 C67 1.0(9) . . . . ?
C49 C63 C68 C67 -177.5(6) . . . . ?
C49 C50 C69 C70 60.7(9) . . . . ?
C45 C50 C69 C70 -119.5(8) . . . . ?
C49 C50 C69 C74 -115.8(7) . . . . ?
C45 C50 C69 C74 64.0(9) . . . . ?
C74 C69 C70 C71 1.7(11) . . . . ?
C50 C69 C70 C71 -174.9(7) . . . . ?
C69 C70 C71 C72 -1.1(12) . . . . ?
C70 C71 C72 C73 0.7(13) . . . . ?
C71 C72 C73 C74 -1.0(13) . . . . ?
C72 C73 C74 C69 1.6(11) . . . . ?
C70 C69 C74 C73 -2.0(10) . . . . ?
C50 C69 C74 C73 174.7(6) . . . . ?
C38 N2 C75 C80 2.1(10) . . . . ?
C38 N2 C75 C76 -177.8(6) . . . . ?
N2 C75 C76 C77 -177.1(7) . . . . ?
C80 C75 C76 C77 2.9(10) . . . . ?
C75 C76 C77 C78 -2.5(11) . . . . ?
C75 C76 C77 C81 179.9(7) . . . . ?
C76 C77 C78 C79 0.7(12) . . . . ?
C81 C77 C78 C79 178.3(7) . . . . ?
C76 C77 C78 C82 -179.7(7) . . . . ?
C81 C77 C78 C82 -2.2(12) . . . . ?
C77 C78 C79 C80 0.6(11) . . . . ?
C82 C78 C79 C80 -179.0(7) . . . . ?
C1 N1 C80 C75 1.1(10) . . . . ?
C1 N1 C80 C79 178.8(7) . . . . ?
N2 C75 C80 N1 -3.9(11) . . . . ?
C76 C75 C80 N1 176.0(6) . . . . ?
N2 C75 C80 C79 178.4(6) . . . . ?
C76 C75 C80 C79 -1.7(11) . . . . ?
C78 C79 C80 N1 -177.8(7) . . . . ?
C78 C79 C80 C75 -0.1(11) . . . . ?
C78 C77 C81 N3 53(37) . . . . ?
C76 C77 C81 N3 -129(36) . . . . ?
C79 C78 C82 N4 -1(19) . . . . ?
C77 C78 C82 N4 180(100) . . . . ?
